Navigation

HEAS Data Platform · Materials Science Database

Ti2Mo2Pd

Alexandria ALEX

Alex-ID: agm014635378 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2Mo2Pd
Alex-ID
agm014635378
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.06
ų
Cell a
8.1697
Å
Cell b
8.1697
Å
Cell c
8.1697
Å
α angle
157.61
°
β angle
157.61
°
γ angle
31.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mo2Pd
Ti
2.00 · 40.0%
Mo
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-44.4610
eV
Raw total energy
-44.4610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
2.3256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

TiMo4 Ti2MoPd TiPd3

Computed at

2025-01-22 02:15:25

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014635378).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm014635378
data_agm014635378
_cell_length_a     8.16970
_cell_length_b     8.16970
_cell_length_c     8.16970
_cell_angle_alpha  157.60898
_cell_angle_beta   157.60898
_cell_angle_gamma  31.87399
_cell_volume       79.06152
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.60140 0.60140 0.00000 1.00000
  Ti2 Ti 0.39860 0.39860 0.00000 1.00000
  Mo1 Mo 0.79854 0.79854 0.00000 1.00000
  Mo2 Mo 0.20146 0.20146 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link